ASE database

Displaying rows 1-8 out of 8
↓ ID ✕ Formula ✕ Number of atoms ✕ Username ✕ no_equ_8 ✕ no_equ_5 ✕ Volume ✕ ads_site ✕ no_equ_14 ✕ Calculator ✕ no_equ_28 ✕ PBC ✕ Charge ✕ no_equ_29 ✕ atom_E ✕ Energy ✕
1 Cu54Li 55 hecc ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940 ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040 1730.483 f ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084 vasp - TTT 0.000 - -0.299 -193.113
2 BeCu54 55 hecc ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327 ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935 1730.483 f ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448 vasp - TTT 0.000 - -0.039 -193.566
3 Cu54B 55 hecc ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122 ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579 1730.483 f ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193 vasp - TTT 0.000 - -0.349 -196.413
4 Cu54C 55 hecc ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223 1730.483 f ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371 vasp - TTT 0.000 - -1.248 -198.094
5 Cu54N 55 hecc ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917 ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655 1730.483 f ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030 vasp - TTT 0.000 - -3.124 -198.315
6 Cu54O 55 hecc ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283 1730.483 f ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507 vasp - TTT 0.000 - -1.533 -197.510
7 Cu54F 55 hecc ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212 1730.483 f ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769 vasp - TTT 0.000 - -0.424 -195.280
8 Cu54Ar 55 hecc ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017 ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014 1730.483 f ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008 vasp ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005 TTT 0.000 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 -0.025 -190.598